1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine

C27H29FN4 — CID 67141777

IUPAC1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine
SMILESCc1[nH]c2c(N3CCc4ccccc4C3)nccc2c1C(Cc1cccc(F)c1)N(C)C
InChIInChI=1S/C27H29FN4/c1-18-25(24(31(2)3)16-19-7-6-10-22(28)15-19)23-11-13-29-27(26(23)30-18)32-14-12-20-8-4-5-9-21(20)17-32/h4-11,13,15,24,30H,12,14,16-17H2,1-3H3
InChIKeyOCWMWEMGZVMXDZ-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.42
Rot. Bonds5

About 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine

1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine (PubChem CID 67141777) has the molecular formula C27H29FN4 and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine
PubChem CID67141777
Molecular FormulaC27H29FN4
Molecular Weight428.56 g/mol
Exact Mass428.24
IUPAC Name1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine
SMILESCc1[nH]c2c(N3CCc4ccccc4C3)nccc2c1C(Cc1cccc(F)c1)N(C)C
InChIInChI=1S/C27H29FN4/c1-18-25(24(31(2)3)16-19-7-6-10-22(28)15-19)23-11-13-29-27(26(23)30-18)32-14-12-20-8-4-5-9-21(20)17-32/h4-11,13,15,24,30H,12,14,16-17H2,1-3H3
InChIKeyOCWMWEMGZVMXDZ-UHFFFAOYSA-N
XLogP5.42
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine with MolForge

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Related Compounds

N-[1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethyl]-4-fluoroaniline;hydrochloride
CID 67141796
2-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67141169
2-[3-bromo-1-[(3-fluorophenyl)methyl]-2-methylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142075
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 67142148
2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 86615261
1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-3-pyridinyl]propan-2-amine
CID 80638539
2-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 144743909
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67143520
7-(3,4-dihydro-1H-isoquinolin-2-yl)-N,2,3-trimethyl-1H-pyrrolo[2,3-c]pyridin-5-amine;hydrochloride
CID 67141624
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylthieno[2,3-d]pyrimidine
CID 133407195
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine
CID 67141855
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 91960739

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine?
The IUPAC name of 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine (CID 67141777) is 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine.
What is the SMILES notation for 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine?
The canonical SMILES for 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine is Cc1[nH]c2c(N3CCc4ccccc4C3)nccc2c1C(Cc1cccc(F)c1)N(C)C.
What is the InChIKey of 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine?
The InChIKey is OCWMWEMGZVMXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4/c1-18-25(24(31(2)3)16-19-7-6-10-22(28)15-19)23-11-13-29-27(26(23)30-18)32-14-12-20-8-4-5-9-21(20)17-32/h4-11,13,15,24,30H,12,14,16-17H2,1-3H3.
What are the key properties of 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine?
1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine has a molecular weight of 428.56 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-fluorophenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 67141777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).